1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

C11H12F3N3O2 — CID 19621498

IUPAC1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-4-15-10(16-8)17-5-1-2-7(6-17)9(18)19/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyYUJUXCVJWOKNQZ-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.80
Rot. Bonds2

About 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 19621498) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID19621498
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-4-15-10(16-8)17-5-1-2-7(6-17)9(18)19/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyYUJUXCVJWOKNQZ-UHFFFAOYSA-N
XLogP1.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 19621498) is 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is YUJUXCVJWOKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-4-15-10(16-8)17-5-1-2-7(6-17)9(18)19/h3-4,7H,1-2,5-6H2,(H,18,19).
What are the key properties of 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 19621498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).